HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 14.404 | 9.826 | 12.052 | 90.00 | 102.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.532 | 10.585 | 11.087 | 90.00 | 98.80 | 90.00 | -1113.370 eV | 3.97% | Download CIF |
| MACE-OFF | P21/c (14) | 13.965 | 9.648 | 11.843 | 90.00 | 102.45 | 90.00 | -120752.026 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 14.407 | 9.830 | 12.057 | 90.00 | 102.49 | 90.00 | -1109.946 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.002 | 10.470 | 10.796 | 90.00 | 99.98 | 90.00 | -1113.045 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.504 | 10.012 | 11.151 | 90.00 | 102.15 | 90.00 | -120751.665 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.849 | 10.133 | 11.409 | 90.00 | 102.62 | 90.00 | -1109.662 eV | 1.94% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.